2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C48H87NO11P+ — CID 156992229

About 2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156992229) has the molecular formula C48H87NO11P+ and a molecular weight of 885.19 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156992229
• Molecular Formula: C48H87NO11P+
• Molecular Weight: 885.19 g/mol
• Exact Mass: 884.60
• IUPAC Name: 2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C48H86NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32-47(53)57-39-42(40-59-61(55,56)58-37-36-49(3,4)5)60-48(54)33-29-25-24-27-31-43-44(46(52)38-45(43)51)35-34-41(50)30-26-9-7-2/h12-13,15-16,34-35,41-45,50-51H,6-11,14,17-33,36-40H2,1-5H3/p+1/b13-12-,16-15-,35-34+/t41-,42+,43+,44+,45-/m0/s1
• InChIKey: QMICXYISQVPHIU-HUCXYOIBSA-O
• XLogP: 10.28
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.19
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156992229) is 2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QMICXYISQVPHIU-HUCXYOIBSA-O. The full InChI is InChI=1S/C48H86NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32-47(53)57-39-42(40-59-61(55,56)58-37-36-49(3,4)5)60-48(54)33-29-25-24-27-31-43-44(46(52)38-45(43)51)35-34-41(50)30-26-9-7-2/h12-13,15-16,34-35,41-45,50-51H,6-11,14,17-33,36-40H2,1-5H3/p+1/b13-12-,16-15-,35-34+/t41-,42+,43+,44+,45-/m0/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 885.19 g/mol, XLogP of 10.28, 39 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156992229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).